USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 316 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 40 LYS NZ :NH3+ -119:sc= -0.109 (180deg=-0.949) USER MOD Single : A 12 GLN : amide:sc= -1.8 K(o=-1.8,f=-3.1) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.294 X(o=-0.29,f=0.02!) USER MOD Single : A 19 LYS NZ :NH3+ 164:sc= -0.103 (180deg=-0.188) USER MOD Single : A 24 GLN : amide:sc= 0.298 K(o=0.3,f=-0.7) USER MOD Single : A 26 LYS NZ :NH3+ 171:sc=0.000178 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -3.58 X(o=-3.6,f=-3.7!) USER MOD Single : A 43 THR OG1 : rot 114:sc= 1.17 USER MOD Single : A 44 CYS SG : rot 110:sc= -2.08! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl 144:sc= -0.228 (180deg=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 157 N PHE A 11 -11.718 20.333 22.723 1.00 0.00 N ATOM 158 CA PHE A 11 -10.668 21.282 22.255 1.00 0.00 C ATOM 159 C PHE A 11 -11.208 22.713 22.263 1.00 0.00 C ATOM 160 O PHE A 11 -10.473 23.662 22.082 1.00 0.00 O ATOM 161 CB PHE A 11 -10.342 20.846 20.828 1.00 0.00 C ATOM 162 CG PHE A 11 -9.272 19.781 20.854 1.00 0.00 C ATOM 163 CD1 PHE A 11 -9.493 18.580 21.539 1.00 0.00 C ATOM 164 CD2 PHE A 11 -8.059 19.994 20.190 1.00 0.00 C ATOM 165 CE1 PHE A 11 -8.501 17.594 21.559 1.00 0.00 C ATOM 166 CE2 PHE A 11 -7.067 19.008 20.211 1.00 0.00 C ATOM 167 CZ PHE A 11 -7.289 17.809 20.895 1.00 0.00 C ATOM 0 HA PHE A 11 -9.787 21.268 22.897 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -11.239 20.463 20.341 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -10.003 21.702 20.244 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -10.429 18.415 22.052 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -7.889 20.920 19.661 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.671 16.667 22.087 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -6.130 19.173 19.699 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.523 17.048 20.911 1.00 0.00 H new ATOM 177 N GLN A 12 -12.485 22.880 22.471 1.00 0.00 N ATOM 178 CA GLN A 12 -13.053 24.258 22.492 1.00 0.00 C ATOM 179 C GLN A 12 -12.169 25.164 23.348 1.00 0.00 C ATOM 180 O GLN A 12 -12.085 26.355 23.128 1.00 0.00 O ATOM 181 CB GLN A 12 -14.440 24.113 23.117 1.00 0.00 C ATOM 182 CG GLN A 12 -15.058 25.501 23.303 1.00 0.00 C ATOM 183 CD GLN A 12 -15.949 25.828 22.101 1.00 0.00 C ATOM 184 OE1 GLN A 12 -15.798 25.249 21.044 1.00 0.00 O ATOM 185 NE2 GLN A 12 -16.876 26.738 22.221 1.00 0.00 N ATOM 0 H GLN A 12 -13.156 22.128 22.626 1.00 0.00 H new ATOM 0 HA GLN A 12 -13.107 24.702 21.498 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -15.077 23.501 22.478 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.367 23.603 24.077 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -15.644 25.530 24.222 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -14.273 26.250 23.402 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -17.002 27.224 23.109 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -17.475 26.964 21.427 1.00 0.00 H new ATOM 194 N ALA A 13 -11.501 24.606 24.320 1.00 0.00 N ATOM 195 CA ALA A 13 -10.615 25.434 25.185 1.00 0.00 C ATOM 196 C ALA A 13 -9.368 25.848 24.400 1.00 0.00 C ATOM 197 O ALA A 13 -8.729 26.835 24.704 1.00 0.00 O ATOM 198 CB ALA A 13 -10.238 24.525 26.354 1.00 0.00 C ATOM 0 H ALA A 13 -11.531 23.613 24.552 1.00 0.00 H new ATOM 0 HA ALA A 13 -11.100 26.349 25.526 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -9.584 25.065 27.038 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -11.141 24.218 26.882 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.720 23.643 25.977 1.00 0.00 H new ATOM 204 N PHE A 14 -9.020 25.099 23.388 1.00 0.00 N ATOM 205 CA PHE A 14 -7.820 25.444 22.580 1.00 0.00 C ATOM 206 C PHE A 14 -8.213 26.357 21.416 1.00 0.00 C ATOM 207 O PHE A 14 -7.490 26.492 20.450 1.00 0.00 O ATOM 208 CB PHE A 14 -7.304 24.105 22.057 1.00 0.00 C ATOM 209 CG PHE A 14 -7.190 23.125 23.199 1.00 0.00 C ATOM 210 CD1 PHE A 14 -6.753 23.561 24.456 1.00 0.00 C ATOM 211 CD2 PHE A 14 -7.518 21.778 23.001 1.00 0.00 C ATOM 212 CE1 PHE A 14 -6.646 22.651 25.514 1.00 0.00 C ATOM 213 CE2 PHE A 14 -7.411 20.869 24.059 1.00 0.00 C ATOM 214 CZ PHE A 14 -6.975 21.305 25.316 1.00 0.00 C ATOM 0 H PHE A 14 -9.518 24.261 23.087 1.00 0.00 H new ATOM 0 HA PHE A 14 -7.066 25.976 23.161 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -7.980 23.715 21.296 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -6.333 24.239 21.581 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.499 24.599 24.609 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.854 21.441 22.031 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -6.309 22.987 26.483 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.665 19.830 23.906 1.00 0.00 H new ATOM 0 HZ PHE A 14 -6.893 20.603 26.133 1.00 0.00 H new ATOM 224 N MET A 15 -9.356 26.982 21.497 1.00 0.00 N ATOM 225 CA MET A 15 -9.792 27.880 20.393 1.00 0.00 C ATOM 226 C MET A 15 -9.426 29.334 20.714 1.00 0.00 C ATOM 227 O MET A 15 -9.865 29.894 21.700 1.00 0.00 O ATOM 228 CB MET A 15 -11.309 27.701 20.324 1.00 0.00 C ATOM 229 CG MET A 15 -11.976 28.452 21.479 1.00 0.00 C ATOM 230 SD MET A 15 -13.710 27.947 21.603 1.00 0.00 S ATOM 231 CE MET A 15 -14.186 29.095 22.917 1.00 0.00 C ATOM 0 H MET A 15 -10.006 26.909 22.280 1.00 0.00 H new ATOM 0 HA MET A 15 -9.310 27.642 19.445 1.00 0.00 H new ATOM 0 HB2 MET A 15 -11.685 28.074 19.371 1.00 0.00 H new ATOM 0 HB3 MET A 15 -11.561 26.642 20.374 1.00 0.00 H new ATOM 0 HG2 MET A 15 -11.456 28.240 22.413 1.00 0.00 H new ATOM 0 HG3 MET A 15 -11.910 29.527 21.314 1.00 0.00 H new ATOM 0 HE1 MET A 15 -15.240 28.955 23.158 1.00 0.00 H new ATOM 0 HE2 MET A 15 -13.582 28.904 23.804 1.00 0.00 H new ATOM 0 HE3 MET A 15 -14.024 30.119 22.582 1.00 0.00 H new ATOM 241 N LYS A 16 -8.625 29.950 19.887 1.00 0.00 N ATOM 242 CA LYS A 16 -8.231 31.366 20.144 1.00 0.00 C ATOM 243 C LYS A 16 -9.127 32.315 19.344 1.00 0.00 C ATOM 244 O LYS A 16 -8.827 32.668 18.220 1.00 0.00 O ATOM 245 CB LYS A 16 -6.781 31.469 19.669 1.00 0.00 C ATOM 246 CG LYS A 16 -6.257 32.881 19.937 1.00 0.00 C ATOM 247 CD LYS A 16 -4.864 33.032 19.320 1.00 0.00 C ATOM 248 CE LYS A 16 -4.292 34.404 19.681 1.00 0.00 C ATOM 249 NZ LYS A 16 -2.887 34.373 19.184 1.00 0.00 N ATOM 0 H LYS A 16 -8.226 29.535 19.045 1.00 0.00 H new ATOM 0 HA LYS A 16 -8.334 31.639 21.194 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.164 30.736 20.188 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.718 31.242 18.605 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.937 33.620 19.513 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.214 33.067 21.010 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.205 32.244 19.685 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.921 32.923 18.237 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.861 35.206 19.210 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.327 34.577 20.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.424 35.281 19.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.369 33.604 19.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.886 34.213 18.156 1.00 0.00 H new ATOM 263 N ASN A 17 -10.225 32.730 19.913 1.00 0.00 N ATOM 264 CA ASN A 17 -11.140 33.655 19.187 1.00 0.00 C ATOM 265 C ASN A 17 -11.714 32.966 17.946 1.00 0.00 C ATOM 266 O ASN A 17 -11.646 33.484 16.849 1.00 0.00 O ATOM 267 CB ASN A 17 -10.269 34.845 18.787 1.00 0.00 C ATOM 268 CG ASN A 17 -11.160 36.048 18.475 1.00 0.00 C ATOM 269 OD1 ASN A 17 -12.110 35.938 17.726 1.00 0.00 O ATOM 270 ND2 ASN A 17 -10.890 37.200 19.024 1.00 0.00 N ATOM 0 H ASN A 17 -10.528 32.468 20.851 1.00 0.00 H new ATOM 0 HA ASN A 17 -11.988 33.961 19.800 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -9.578 35.090 19.593 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -9.665 34.591 17.916 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.477 38.010 18.825 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -10.092 37.291 19.653 1.00 0.00 H new ATOM 277 N GLY A 18 -12.282 31.804 18.114 1.00 0.00 N ATOM 278 CA GLY A 18 -12.862 31.083 16.946 1.00 0.00 C ATOM 279 C GLY A 18 -11.746 30.395 16.156 1.00 0.00 C ATOM 280 O GLY A 18 -11.994 29.723 15.175 1.00 0.00 O ATOM 0 H GLY A 18 -12.370 31.323 19.009 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -13.588 30.344 17.287 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -13.397 31.783 16.304 1.00 0.00 H new ATOM 284 N LYS A 19 -10.520 30.555 16.573 1.00 0.00 N ATOM 285 CA LYS A 19 -9.395 29.907 15.839 1.00 0.00 C ATOM 286 C LYS A 19 -8.844 28.730 16.648 1.00 0.00 C ATOM 287 O LYS A 19 -8.115 28.907 17.603 1.00 0.00 O ATOM 288 CB LYS A 19 -8.333 30.997 15.692 1.00 0.00 C ATOM 289 CG LYS A 19 -7.405 30.649 14.527 1.00 0.00 C ATOM 290 CD LYS A 19 -6.693 29.326 14.817 1.00 0.00 C ATOM 291 CE LYS A 19 -5.546 29.137 13.823 1.00 0.00 C ATOM 292 NZ LYS A 19 -4.459 28.490 14.611 1.00 0.00 N ATOM 0 H LYS A 19 -10.248 31.105 17.388 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.709 29.511 14.873 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.809 31.962 15.517 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.759 31.087 16.614 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.978 30.571 13.603 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.673 31.444 14.382 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.309 29.323 15.837 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.397 28.497 14.739 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.850 28.513 12.983 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.220 30.091 13.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.754 28.084 13.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.002 29.199 15.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.861 27.735 15.202 1.00 0.00 H new ATOM 306 N LEU A 20 -9.186 27.529 16.272 1.00 0.00 N ATOM 307 CA LEU A 20 -8.681 26.341 17.018 1.00 0.00 C ATOM 308 C LEU A 20 -7.269 25.986 16.551 1.00 0.00 C ATOM 309 O LEU A 20 -7.059 25.597 15.420 1.00 0.00 O ATOM 310 CB LEU A 20 -9.665 25.216 16.683 1.00 0.00 C ATOM 311 CG LEU A 20 -9.137 23.875 17.210 1.00 0.00 C ATOM 312 CD1 LEU A 20 -8.092 23.321 16.240 1.00 0.00 C ATOM 313 CD2 LEU A 20 -8.505 24.065 18.592 1.00 0.00 C ATOM 0 H LEU A 20 -9.793 27.318 15.480 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.621 26.519 18.092 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.638 25.431 17.125 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -9.810 25.159 15.604 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.967 23.173 17.293 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.717 22.368 16.614 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.547 23.172 15.261 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.266 24.027 16.153 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.134 23.107 18.957 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.678 24.771 18.520 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -9.253 24.452 19.284 1.00 0.00 H new ATOM 325 N PHE A 21 -6.299 26.106 17.417 1.00 0.00 N ATOM 326 CA PHE A 21 -4.905 25.763 17.017 1.00 0.00 C ATOM 327 C PHE A 21 -4.570 24.340 17.469 1.00 0.00 C ATOM 328 O PHE A 21 -4.032 24.122 18.535 1.00 0.00 O ATOM 329 CB PHE A 21 -3.989 26.791 17.701 1.00 0.00 C ATOM 330 CG PHE A 21 -4.412 27.023 19.136 1.00 0.00 C ATOM 331 CD1 PHE A 21 -3.905 26.214 20.159 1.00 0.00 C ATOM 332 CD2 PHE A 21 -5.305 28.059 19.442 1.00 0.00 C ATOM 333 CE1 PHE A 21 -4.291 26.437 21.486 1.00 0.00 C ATOM 334 CE2 PHE A 21 -5.690 28.282 20.770 1.00 0.00 C ATOM 335 CZ PHE A 21 -5.184 27.471 21.791 1.00 0.00 C ATOM 0 H PHE A 21 -6.411 26.425 18.379 1.00 0.00 H new ATOM 0 HA PHE A 21 -4.776 25.796 15.935 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.958 26.439 17.674 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.019 27.732 17.152 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.215 25.417 19.925 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.696 28.685 18.654 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.900 25.811 22.275 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.378 29.081 21.006 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.482 27.643 22.815 1.00 0.00 H new ATOM 345 N CYS A 22 -4.892 23.369 16.661 1.00 0.00 N ATOM 346 CA CYS A 22 -4.601 21.955 17.033 1.00 0.00 C ATOM 347 C CYS A 22 -3.130 21.784 17.467 1.00 0.00 C ATOM 348 O CYS A 22 -2.870 21.150 18.470 1.00 0.00 O ATOM 349 CB CYS A 22 -4.923 21.132 15.778 1.00 0.00 C ATOM 350 SG CYS A 22 -4.144 19.500 15.887 1.00 0.00 S ATOM 0 H CYS A 22 -5.346 23.493 15.756 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.196 21.628 17.886 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.002 21.022 15.673 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.568 21.655 14.890 1.00 0.00 H new ATOM 355 N PRO A 23 -2.204 22.344 16.715 1.00 0.00 N ATOM 356 CA PRO A 23 -0.771 22.213 17.076 1.00 0.00 C ATOM 357 C PRO A 23 -0.490 22.865 18.435 1.00 0.00 C ATOM 358 O PRO A 23 -0.029 23.985 18.515 1.00 0.00 O ATOM 359 CB PRO A 23 -0.064 22.968 15.948 1.00 0.00 C ATOM 360 CG PRO A 23 -1.126 23.506 14.971 1.00 0.00 C ATOM 361 CD PRO A 23 -2.518 23.119 15.487 1.00 0.00 C ATOM 0 HA PRO A 23 -0.442 21.178 17.173 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.525 23.790 16.355 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.628 22.307 15.427 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.044 24.589 14.884 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -0.965 23.094 13.975 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.128 23.996 15.706 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -3.068 22.522 14.760 1.00 0.00 H new ATOM 369 N GLN A 24 -0.757 22.163 19.503 1.00 0.00 N ATOM 370 CA GLN A 24 -0.498 22.729 20.859 1.00 0.00 C ATOM 371 C GLN A 24 0.300 21.723 21.691 1.00 0.00 C ATOM 372 O GLN A 24 -0.237 21.036 22.535 1.00 0.00 O ATOM 373 CB GLN A 24 -1.881 22.954 21.470 1.00 0.00 C ATOM 374 CG GLN A 24 -1.726 23.498 22.893 1.00 0.00 C ATOM 375 CD GLN A 24 -3.087 23.503 23.590 1.00 0.00 C ATOM 376 OE1 GLN A 24 -3.554 24.535 24.031 1.00 0.00 O ATOM 377 NE2 GLN A 24 -3.749 22.385 23.710 1.00 0.00 N ATOM 0 H GLN A 24 -1.144 21.219 19.495 1.00 0.00 H new ATOM 0 HA GLN A 24 0.080 23.652 20.823 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.450 23.656 20.861 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.440 22.019 21.485 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -1.021 22.884 23.453 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.317 24.508 22.865 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.358 21.519 23.340 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.658 22.378 24.174 1.00 0.00 H new ATOM 386 N ASP A 25 1.577 21.627 21.450 1.00 0.00 N ATOM 387 CA ASP A 25 2.413 20.658 22.213 1.00 0.00 C ATOM 388 C ASP A 25 1.838 19.249 22.055 1.00 0.00 C ATOM 389 O ASP A 25 1.550 18.569 23.019 1.00 0.00 O ATOM 390 CB ASP A 25 2.336 21.123 23.666 1.00 0.00 C ATOM 391 CG ASP A 25 3.003 20.086 24.572 1.00 0.00 C ATOM 392 OD1 ASP A 25 3.564 19.140 24.043 1.00 0.00 O ATOM 393 OD2 ASP A 25 2.945 20.257 25.778 1.00 0.00 O ATOM 0 H ASP A 25 2.080 22.179 20.755 1.00 0.00 H new ATOM 0 HA ASP A 25 3.444 20.623 21.862 1.00 0.00 H new ATOM 0 HB2 ASP A 25 2.830 22.088 23.776 1.00 0.00 H new ATOM 0 HB3 ASP A 25 1.295 21.262 23.959 1.00 0.00 H new ATOM 398 N LYS A 26 1.665 18.811 20.836 1.00 0.00 N ATOM 399 CA LYS A 26 1.103 17.450 20.593 1.00 0.00 C ATOM 400 C LYS A 26 1.955 16.377 21.278 1.00 0.00 C ATOM 401 O LYS A 26 1.547 15.237 21.392 1.00 0.00 O ATOM 402 CB LYS A 26 1.139 17.274 19.075 1.00 0.00 C ATOM 403 CG LYS A 26 -0.155 17.818 18.466 1.00 0.00 C ATOM 404 CD LYS A 26 -0.041 17.814 16.941 1.00 0.00 C ATOM 405 CE LYS A 26 -1.282 18.471 16.334 1.00 0.00 C ATOM 406 NZ LYS A 26 -1.071 18.395 14.862 1.00 0.00 N ATOM 0 H LYS A 26 1.890 19.340 19.994 1.00 0.00 H new ATOM 0 HA LYS A 26 0.096 17.349 20.997 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.998 17.799 18.658 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.257 16.220 18.823 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.002 17.208 18.780 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.341 18.830 18.825 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.856 18.351 16.631 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.058 16.792 16.576 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.191 17.948 16.631 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.385 19.504 16.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.941 18.684 14.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.293 19.029 14.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.832 17.419 14.596 1.00 0.00 H new ATOM 420 N LYS A 27 3.128 16.727 21.736 1.00 0.00 N ATOM 421 CA LYS A 27 3.997 15.724 22.416 1.00 0.00 C ATOM 422 C LYS A 27 3.160 14.823 23.330 1.00 0.00 C ATOM 423 O LYS A 27 3.522 13.695 23.603 1.00 0.00 O ATOM 424 CB LYS A 27 4.979 16.557 23.237 1.00 0.00 C ATOM 425 CG LYS A 27 5.854 17.389 22.298 1.00 0.00 C ATOM 426 CD LYS A 27 6.489 16.476 21.248 1.00 0.00 C ATOM 427 CE LYS A 27 7.575 17.245 20.492 1.00 0.00 C ATOM 428 NZ LYS A 27 8.312 16.204 19.720 1.00 0.00 N ATOM 0 H LYS A 27 3.522 17.666 21.668 1.00 0.00 H new ATOM 0 HA LYS A 27 4.504 15.067 21.709 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.436 17.211 23.919 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.602 15.905 23.849 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.254 18.158 21.811 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.630 17.902 22.866 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.918 15.596 21.728 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.729 16.121 20.552 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.141 17.995 19.830 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.238 17.771 21.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.075 16.652 19.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.719 15.508 20.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.657 15.725 19.070 1.00 0.00 H new ATOM 442 N PHE A 28 2.043 15.312 23.801 1.00 0.00 N ATOM 443 CA PHE A 28 1.178 14.485 24.692 1.00 0.00 C ATOM 444 C PHE A 28 1.113 13.047 24.167 1.00 0.00 C ATOM 445 O PHE A 28 0.929 12.107 24.914 1.00 0.00 O ATOM 446 CB PHE A 28 -0.207 15.136 24.628 1.00 0.00 C ATOM 447 CG PHE A 28 -0.093 16.634 24.795 1.00 0.00 C ATOM 448 CD1 PHE A 28 0.765 17.172 25.761 1.00 0.00 C ATOM 449 CD2 PHE A 28 -0.846 17.483 23.977 1.00 0.00 C ATOM 450 CE1 PHE A 28 0.867 18.561 25.908 1.00 0.00 C ATOM 451 CE2 PHE A 28 -0.745 18.870 24.123 1.00 0.00 C ATOM 452 CZ PHE A 28 0.113 19.410 25.088 1.00 0.00 C ATOM 0 H PHE A 28 1.692 16.250 23.607 1.00 0.00 H new ATOM 0 HA PHE A 28 1.559 14.443 25.712 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -0.681 14.905 23.674 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.846 14.724 25.409 1.00 0.00 H new ATOM 0 HD1 PHE A 28 1.347 16.517 26.392 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.507 17.066 23.231 1.00 0.00 H new ATOM 0 HE1 PHE A 28 1.527 18.978 26.654 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -1.328 19.524 23.492 1.00 0.00 H new ATOM 0 HZ PHE A 28 0.194 20.481 25.200 1.00 0.00 H new ATOM 462 N PHE A 29 1.267 12.875 22.882 1.00 0.00 N ATOM 463 CA PHE A 29 1.220 11.505 22.291 1.00 0.00 C ATOM 464 C PHE A 29 1.984 10.511 23.172 1.00 0.00 C ATOM 465 O PHE A 29 1.717 9.326 23.162 1.00 0.00 O ATOM 466 CB PHE A 29 1.900 11.646 20.929 1.00 0.00 C ATOM 467 CG PHE A 29 1.841 10.331 20.187 1.00 0.00 C ATOM 468 CD1 PHE A 29 2.568 9.229 20.655 1.00 0.00 C ATOM 469 CD2 PHE A 29 1.060 10.215 19.031 1.00 0.00 C ATOM 470 CE1 PHE A 29 2.513 8.011 19.966 1.00 0.00 C ATOM 471 CE2 PHE A 29 1.005 8.997 18.343 1.00 0.00 C ATOM 472 CZ PHE A 29 1.732 7.895 18.810 1.00 0.00 C ATOM 0 H PHE A 29 1.424 13.628 22.212 1.00 0.00 H new ATOM 0 HA PHE A 29 0.201 11.127 22.207 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.408 12.425 20.346 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.937 11.953 21.061 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.171 9.319 21.547 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.500 11.065 18.670 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.073 7.161 20.327 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.402 8.907 17.452 1.00 0.00 H new ATOM 0 HZ PHE A 29 1.690 6.956 18.278 1.00 0.00 H new ATOM 482 N GLN A 30 2.935 10.984 23.930 1.00 0.00 N ATOM 483 CA GLN A 30 3.721 10.067 24.806 1.00 0.00 C ATOM 484 C GLN A 30 2.817 9.428 25.866 1.00 0.00 C ATOM 485 O GLN A 30 3.223 8.531 26.578 1.00 0.00 O ATOM 486 CB GLN A 30 4.770 10.961 25.467 1.00 0.00 C ATOM 487 CG GLN A 30 5.903 11.230 24.476 1.00 0.00 C ATOM 488 CD GLN A 30 7.188 11.542 25.245 1.00 0.00 C ATOM 489 OE1 GLN A 30 7.740 10.683 25.904 1.00 0.00 O ATOM 490 NE2 GLN A 30 7.690 12.745 25.188 1.00 0.00 N ATOM 0 H GLN A 30 3.203 11.967 23.981 1.00 0.00 H new ATOM 0 HA GLN A 30 4.171 9.248 24.244 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.317 11.901 25.782 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.162 10.480 26.363 1.00 0.00 H new ATOM 0 HG2 GLN A 30 6.052 10.362 23.833 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.642 12.066 23.827 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.226 13.465 24.635 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.546 12.965 25.697 1.00 0.00 H new ATOM 499 N SER A 31 1.600 9.879 25.979 1.00 0.00 N ATOM 500 CA SER A 31 0.680 9.292 26.996 1.00 0.00 C ATOM 501 C SER A 31 -0.711 9.072 26.395 1.00 0.00 C ATOM 502 O SER A 31 -1.160 9.825 25.554 1.00 0.00 O ATOM 503 CB SER A 31 0.618 10.327 28.119 1.00 0.00 C ATOM 504 OG SER A 31 1.900 10.460 28.712 1.00 0.00 O ATOM 0 H SER A 31 1.201 10.628 25.413 1.00 0.00 H new ATOM 0 HA SER A 31 1.028 8.322 27.351 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.287 11.288 27.725 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.111 10.022 28.869 1.00 0.00 H new ATOM 0 HG SER A 31 1.861 11.125 29.431 1.00 0.00 H new ATOM 510 N LEU A 32 -1.397 8.047 26.822 1.00 0.00 N ATOM 511 CA LEU A 32 -2.760 7.785 26.275 1.00 0.00 C ATOM 512 C LEU A 32 -3.576 9.075 26.266 1.00 0.00 C ATOM 513 O LEU A 32 -4.049 9.516 25.237 1.00 0.00 O ATOM 514 CB LEU A 32 -3.383 6.769 27.230 1.00 0.00 C ATOM 515 CG LEU A 32 -4.386 5.901 26.468 1.00 0.00 C ATOM 516 CD1 LEU A 32 -4.660 4.623 27.264 1.00 0.00 C ATOM 517 CD2 LEU A 32 -5.693 6.677 26.283 1.00 0.00 C ATOM 0 H LEU A 32 -1.074 7.381 27.524 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.730 7.416 25.250 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.606 6.144 27.671 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.882 7.284 28.051 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.976 5.641 25.492 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.375 4.003 26.722 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.730 4.071 27.398 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.071 4.883 28.239 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.409 6.060 25.740 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.104 6.936 27.259 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.498 7.589 25.718 1.00 0.00 H new ATOM 529 N ASP A 33 -3.738 9.686 27.403 1.00 0.00 N ATOM 530 CA ASP A 33 -4.517 10.954 27.457 1.00 0.00 C ATOM 531 C ASP A 33 -3.972 11.912 26.405 1.00 0.00 C ATOM 532 O ASP A 33 -4.705 12.649 25.776 1.00 0.00 O ATOM 533 CB ASP A 33 -4.290 11.506 28.865 1.00 0.00 C ATOM 534 CG ASP A 33 -5.038 10.640 29.880 1.00 0.00 C ATOM 535 OD1 ASP A 33 -5.826 9.811 29.456 1.00 0.00 O ATOM 536 OD2 ASP A 33 -4.808 10.820 31.064 1.00 0.00 O ATOM 0 H ASP A 33 -3.366 9.364 28.297 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.579 10.811 27.257 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -3.225 11.517 29.095 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -4.639 12.537 28.923 1.00 0.00 H new ATOM 541 N GLY A 34 -2.686 11.889 26.197 1.00 0.00 N ATOM 542 CA GLY A 34 -2.085 12.778 25.170 1.00 0.00 C ATOM 543 C GLY A 34 -2.442 12.226 23.793 1.00 0.00 C ATOM 544 O GLY A 34 -2.810 12.951 22.894 1.00 0.00 O ATOM 0 H GLY A 34 -2.026 11.292 26.695 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.461 13.795 25.281 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.003 12.823 25.293 1.00 0.00 H new ATOM 548 N ILE A 35 -2.351 10.938 23.628 1.00 0.00 N ATOM 549 CA ILE A 35 -2.701 10.331 22.315 1.00 0.00 C ATOM 550 C ILE A 35 -4.155 10.663 21.971 1.00 0.00 C ATOM 551 O ILE A 35 -4.503 10.859 20.824 1.00 0.00 O ATOM 552 CB ILE A 35 -2.497 8.823 22.509 1.00 0.00 C ATOM 553 CG1 ILE A 35 -1.036 8.474 22.221 1.00 0.00 C ATOM 554 CG2 ILE A 35 -3.398 8.037 21.550 1.00 0.00 C ATOM 555 CD1 ILE A 35 -0.772 8.601 20.720 1.00 0.00 C ATOM 0 H ILE A 35 -2.049 10.279 24.345 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.091 10.707 21.493 1.00 0.00 H new ATOM 0 HB ILE A 35 -2.753 8.559 23.535 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.375 9.140 22.776 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.820 7.459 22.555 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.243 6.968 21.699 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.441 8.283 21.747 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -3.151 8.300 20.521 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.269 8.353 20.511 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.424 7.917 20.177 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.972 9.624 20.401 1.00 0.00 H new ATOM 567 N MET A 36 -5.006 10.731 22.958 1.00 0.00 N ATOM 568 CA MET A 36 -6.435 11.058 22.681 1.00 0.00 C ATOM 569 C MET A 36 -6.548 12.453 22.060 1.00 0.00 C ATOM 570 O MET A 36 -7.048 12.616 20.965 1.00 0.00 O ATOM 571 CB MET A 36 -7.128 11.033 24.040 1.00 0.00 C ATOM 572 CG MET A 36 -7.779 9.666 24.261 1.00 0.00 C ATOM 573 SD MET A 36 -8.688 9.678 25.826 1.00 0.00 S ATOM 574 CE MET A 36 -10.347 9.851 25.122 1.00 0.00 C ATOM 0 H MET A 36 -4.776 10.575 23.940 1.00 0.00 H new ATOM 0 HA MET A 36 -6.884 10.353 21.981 1.00 0.00 H new ATOM 0 HB2 MET A 36 -6.406 11.235 24.831 1.00 0.00 H new ATOM 0 HB3 MET A 36 -7.882 11.818 24.089 1.00 0.00 H new ATOM 0 HG2 MET A 36 -8.455 9.435 23.437 1.00 0.00 H new ATOM 0 HG3 MET A 36 -7.017 8.887 24.276 1.00 0.00 H new ATOM 0 HE1 MET A 36 -11.082 9.880 25.926 1.00 0.00 H new ATOM 0 HE2 MET A 36 -10.403 10.774 24.545 1.00 0.00 H new ATOM 0 HE3 MET A 36 -10.556 9.003 24.470 1.00 0.00 H new ATOM 584 N PHE A 37 -6.094 13.463 22.755 1.00 0.00 N ATOM 585 CA PHE A 37 -6.184 14.844 22.203 1.00 0.00 C ATOM 586 C PHE A 37 -5.780 14.832 20.717 1.00 0.00 C ATOM 587 O PHE A 37 -6.523 15.274 19.863 1.00 0.00 O ATOM 588 CB PHE A 37 -5.234 15.686 23.089 1.00 0.00 C ATOM 589 CG PHE A 37 -4.246 16.471 22.252 1.00 0.00 C ATOM 590 CD1 PHE A 37 -3.052 15.873 21.841 1.00 0.00 C ATOM 591 CD2 PHE A 37 -4.536 17.785 21.874 1.00 0.00 C ATOM 592 CE1 PHE A 37 -2.151 16.581 21.047 1.00 0.00 C ATOM 593 CE2 PHE A 37 -3.630 18.499 21.085 1.00 0.00 C ATOM 594 CZ PHE A 37 -2.440 17.892 20.670 1.00 0.00 C ATOM 0 H PHE A 37 -5.666 13.390 23.678 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.190 15.264 22.227 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -5.819 16.372 23.702 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -4.694 15.030 23.771 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.827 14.860 22.139 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -5.459 18.248 22.191 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.231 16.115 20.725 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -3.848 19.517 20.796 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.742 18.441 20.055 1.00 0.00 H new ATOM 604 N ILE A 38 -4.624 14.317 20.395 1.00 0.00 N ATOM 605 CA ILE A 38 -4.209 14.275 18.965 1.00 0.00 C ATOM 606 C ILE A 38 -5.327 13.663 18.123 1.00 0.00 C ATOM 607 O ILE A 38 -5.603 14.102 17.024 1.00 0.00 O ATOM 608 CB ILE A 38 -2.962 13.389 18.926 1.00 0.00 C ATOM 609 CG1 ILE A 38 -1.794 14.115 19.596 1.00 0.00 C ATOM 610 CG2 ILE A 38 -2.604 13.089 17.469 1.00 0.00 C ATOM 611 CD1 ILE A 38 -0.490 13.370 19.298 1.00 0.00 C ATOM 0 H ILE A 38 -3.953 13.926 21.056 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.005 15.268 18.565 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.160 12.458 19.457 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.731 15.140 19.230 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.956 14.170 20.673 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.716 12.458 17.435 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -3.435 12.572 16.989 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -2.406 14.023 16.943 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.342 13.888 19.775 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.555 12.353 19.685 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.327 13.338 18.221 1.00 0.00 H new ATOM 623 N ASN A 39 -5.980 12.657 18.635 1.00 0.00 N ATOM 624 CA ASN A 39 -7.088 12.023 17.866 1.00 0.00 C ATOM 625 C ASN A 39 -8.201 13.046 17.633 1.00 0.00 C ATOM 626 O ASN A 39 -8.805 13.096 16.580 1.00 0.00 O ATOM 627 CB ASN A 39 -7.583 10.873 18.743 1.00 0.00 C ATOM 628 CG ASN A 39 -6.414 9.942 19.070 1.00 0.00 C ATOM 629 OD1 ASN A 39 -5.393 9.976 18.412 1.00 0.00 O ATOM 630 ND2 ASN A 39 -6.520 9.106 20.066 1.00 0.00 N ATOM 0 H ASN A 39 -5.795 12.247 19.550 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.767 11.666 16.888 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -8.019 11.264 19.662 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -8.369 10.321 18.228 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -5.746 8.481 20.292 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -7.377 9.077 20.619 1.00 0.00 H new ATOM 637 N LYS A 40 -8.466 13.867 18.609 1.00 0.00 N ATOM 638 CA LYS A 40 -9.531 14.897 18.448 1.00 0.00 C ATOM 639 C LYS A 40 -8.940 16.164 17.822 1.00 0.00 C ATOM 640 O LYS A 40 -9.649 16.999 17.295 1.00 0.00 O ATOM 641 CB LYS A 40 -10.029 15.180 19.866 1.00 0.00 C ATOM 642 CG LYS A 40 -11.254 14.314 20.159 1.00 0.00 C ATOM 643 CD LYS A 40 -11.381 14.104 21.669 1.00 0.00 C ATOM 644 CE LYS A 40 -12.037 12.750 21.942 1.00 0.00 C ATOM 645 NZ LYS A 40 -11.003 11.743 21.574 1.00 0.00 N ATOM 0 H LYS A 40 -7.992 13.870 19.512 1.00 0.00 H new ATOM 0 HA LYS A 40 -10.338 14.563 17.796 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.240 14.969 20.588 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.283 16.235 19.970 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -12.153 14.793 19.771 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -11.162 13.353 19.654 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -10.397 14.144 22.137 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -11.976 14.904 22.109 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -12.326 12.655 22.989 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -12.942 12.622 21.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -11.362 11.142 20.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -10.140 12.231 21.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -10.784 11.152 22.401 1.00 0.00 H new ATOM 659 N CYS A 41 -7.644 16.310 17.874 1.00 0.00 N ATOM 660 CA CYS A 41 -7.001 17.519 17.283 1.00 0.00 C ATOM 661 C CYS A 41 -7.385 17.653 15.807 1.00 0.00 C ATOM 662 O CYS A 41 -8.090 18.563 15.418 1.00 0.00 O ATOM 663 CB CYS A 41 -5.498 17.272 17.426 1.00 0.00 C ATOM 664 SG CYS A 41 -4.646 18.840 17.727 1.00 0.00 S ATOM 0 H CYS A 41 -7.001 15.643 18.301 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.314 18.439 17.776 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.310 16.582 18.248 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -5.109 16.804 16.522 1.00 0.00 H new ATOM 669 N ALA A 42 -6.925 16.753 14.982 1.00 0.00 N ATOM 670 CA ALA A 42 -7.260 16.826 13.531 1.00 0.00 C ATOM 671 C ALA A 42 -8.758 16.596 13.315 1.00 0.00 C ATOM 672 O ALA A 42 -9.339 17.076 12.362 1.00 0.00 O ATOM 673 CB ALA A 42 -6.452 15.703 12.883 1.00 0.00 C ATOM 0 H ALA A 42 -6.331 15.969 15.250 1.00 0.00 H new ATOM 0 HA ALA A 42 -7.025 17.801 13.105 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.644 15.689 11.810 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.390 15.870 13.060 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.746 14.747 13.316 1.00 0.00 H new ATOM 679 N THR A 43 -9.389 15.864 14.191 1.00 0.00 N ATOM 680 CA THR A 43 -10.848 15.605 14.030 1.00 0.00 C ATOM 681 C THR A 43 -11.657 16.807 14.527 1.00 0.00 C ATOM 682 O THR A 43 -12.814 16.970 14.192 1.00 0.00 O ATOM 683 CB THR A 43 -11.130 14.373 14.892 1.00 0.00 C ATOM 684 OG1 THR A 43 -10.399 13.266 14.382 1.00 0.00 O ATOM 685 CG2 THR A 43 -12.626 14.057 14.859 1.00 0.00 C ATOM 0 H THR A 43 -8.959 15.435 15.010 1.00 0.00 H new ATOM 0 HA THR A 43 -11.127 15.445 12.988 1.00 0.00 H new ATOM 0 HB THR A 43 -10.826 14.569 15.920 1.00 0.00 H new ATOM 0 HG1 THR A 43 -9.716 12.998 15.032 1.00 0.00 H new ATOM 0 HG21 THR A 43 -12.826 13.179 15.473 1.00 0.00 H new ATOM 0 HG22 THR A 43 -13.186 14.907 15.248 1.00 0.00 H new ATOM 0 HG23 THR A 43 -12.933 13.859 13.832 1.00 0.00 H new ATOM 693 N CYS A 44 -11.057 17.649 15.322 1.00 0.00 N ATOM 694 CA CYS A 44 -11.791 18.840 15.838 1.00 0.00 C ATOM 695 C CYS A 44 -11.569 20.041 14.916 1.00 0.00 C ATOM 696 O CYS A 44 -12.504 20.678 14.476 1.00 0.00 O ATOM 697 CB CYS A 44 -11.193 19.106 17.220 1.00 0.00 C ATOM 698 SG CYS A 44 -12.017 20.533 17.970 1.00 0.00 S ATOM 0 H CYS A 44 -10.091 17.565 15.637 1.00 0.00 H new ATOM 0 HA CYS A 44 -12.867 18.673 15.885 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -11.313 18.228 17.855 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -10.123 19.294 17.135 1.00 0.00 H new ATOM 0 HG CYS A 44 -12.757 20.135 18.962 1.00 0.00 H new ATOM 703 N LYS A 45 -10.337 20.353 14.616 1.00 0.00 N ATOM 704 CA LYS A 45 -10.063 21.513 13.719 1.00 0.00 C ATOM 705 C LYS A 45 -10.858 21.367 12.420 1.00 0.00 C ATOM 706 O LYS A 45 -11.178 22.337 11.762 1.00 0.00 O ATOM 707 CB LYS A 45 -8.561 21.456 13.440 1.00 0.00 C ATOM 708 CG LYS A 45 -8.206 20.102 12.823 1.00 0.00 C ATOM 709 CD LYS A 45 -7.272 20.314 11.632 1.00 0.00 C ATOM 710 CE LYS A 45 -5.823 20.349 12.121 1.00 0.00 C ATOM 711 NZ LYS A 45 -4.999 20.325 10.881 1.00 0.00 N ATOM 0 H LYS A 45 -9.511 19.857 14.952 1.00 0.00 H new ATOM 0 HA LYS A 45 -10.354 22.463 14.168 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -8.275 22.262 12.764 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.003 21.603 14.365 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -7.726 19.466 13.567 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -9.112 19.588 12.501 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -7.403 19.512 10.906 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.518 21.246 11.124 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -5.626 21.246 12.709 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -5.601 19.494 12.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -3.990 20.347 11.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.203 19.457 10.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -5.227 21.154 10.296 1.00 0.00 H new ATOM 725 N MET A 46 -11.181 20.159 12.049 1.00 0.00 N ATOM 726 CA MET A 46 -11.957 19.942 10.797 1.00 0.00 C ATOM 727 C MET A 46 -13.414 20.354 11.010 1.00 0.00 C ATOM 728 O MET A 46 -14.112 20.708 10.079 1.00 0.00 O ATOM 729 CB MET A 46 -11.853 18.442 10.520 1.00 0.00 C ATOM 730 CG MET A 46 -12.293 17.660 11.760 1.00 0.00 C ATOM 731 SD MET A 46 -13.580 16.473 11.296 1.00 0.00 S ATOM 732 CE MET A 46 -12.637 15.603 10.019 1.00 0.00 C ATOM 0 H MET A 46 -10.940 19.310 12.561 1.00 0.00 H new ATOM 0 HA MET A 46 -11.577 20.533 9.963 1.00 0.00 H new ATOM 0 HB2 MET A 46 -12.478 18.175 9.668 1.00 0.00 H new ATOM 0 HB3 MET A 46 -10.828 18.180 10.257 1.00 0.00 H new ATOM 0 HG2 MET A 46 -11.441 17.138 12.196 1.00 0.00 H new ATOM 0 HG3 MET A 46 -12.670 18.344 12.520 1.00 0.00 H new ATOM 0 HE1 MET A 46 -12.891 14.543 10.038 1.00 0.00 H new ATOM 0 HE2 MET A 46 -12.881 16.018 9.041 1.00 0.00 H new ATOM 0 HE3 MET A 46 -11.570 15.724 10.209 1.00 0.00 H new ATOM 742 N ILE A 47 -13.877 20.318 12.229 1.00 0.00 N ATOM 743 CA ILE A 47 -15.287 20.716 12.502 1.00 0.00 C ATOM 744 C ILE A 47 -15.433 22.229 12.335 1.00 0.00 C ATOM 745 O ILE A 47 -16.454 22.723 11.900 1.00 0.00 O ATOM 746 CB ILE A 47 -15.548 20.309 13.955 1.00 0.00 C ATOM 747 CG1 ILE A 47 -15.044 18.883 14.194 1.00 0.00 C ATOM 748 CG2 ILE A 47 -17.051 20.372 14.238 1.00 0.00 C ATOM 749 CD1 ILE A 47 -15.474 17.982 13.035 1.00 0.00 C ATOM 0 H ILE A 47 -13.341 20.030 13.047 1.00 0.00 H new ATOM 0 HA ILE A 47 -15.993 20.242 11.820 1.00 0.00 H new ATOM 0 HB ILE A 47 -15.020 20.992 14.620 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -13.958 18.882 14.285 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -15.443 18.499 15.133 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -17.239 20.083 15.272 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -17.410 21.388 14.075 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -17.576 19.690 13.569 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -15.113 16.968 13.209 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -16.562 17.973 12.965 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -15.054 18.362 12.104 1.00 0.00 H new ATOM 761 N LEU A 48 -14.410 22.965 12.672 1.00 0.00 N ATOM 762 CA LEU A 48 -14.479 24.446 12.528 1.00 0.00 C ATOM 763 C LEU A 48 -14.496 24.823 11.047 1.00 0.00 C ATOM 764 O LEU A 48 -15.242 25.684 10.626 1.00 0.00 O ATOM 765 CB LEU A 48 -13.209 24.965 13.201 1.00 0.00 C ATOM 766 CG LEU A 48 -13.334 24.798 14.715 1.00 0.00 C ATOM 767 CD1 LEU A 48 -12.107 24.058 15.250 1.00 0.00 C ATOM 768 CD2 LEU A 48 -13.430 26.177 15.371 1.00 0.00 C ATOM 0 H LEU A 48 -13.530 22.605 13.041 1.00 0.00 H new ATOM 0 HA LEU A 48 -15.378 24.869 12.976 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -12.340 24.419 12.834 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -13.054 26.015 12.951 1.00 0.00 H new ATOM 0 HG LEU A 48 -14.231 24.223 14.947 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -12.196 23.939 16.330 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -12.041 23.076 14.781 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -11.208 24.631 15.021 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -13.519 26.061 16.451 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -12.533 26.753 15.141 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -14.306 26.701 14.989 1.00 0.00 H new